tert-butyl 2-cyano-5-(5-ethyl-2-oxidanylidene-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-(5-ethyl-2-oxidanylidene-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[5-ethyl-2-oxo-5-(3-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-[5-ethyl-2-oxo-5-(3-thiophenyl)-1H-4,1-benzoxazepin-7-yl]-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[5-ethyl-2-keto-5-(3-thienyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C25H25N3O4S MolecularWeight: 463.5487

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CSC=C4

Isomeric SMILES

CCC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CSC=C4

InChI

InChI=1S/C25H25N3O4S/c1-5-25(17-10-11-33-15-17)19-12-16(6-8-20(19)27-22(29)14-31-25)21-9-7-18(13-26)28(21)23(30)32-24(2,3)4/h6-12,15H,5,14H2,1-4H3,(H,27,29)